DWB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C29 | O28 | sing | 1.43Å | 1.43Å | |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| O28 | C1 | sing | 1.36Å | 1.38Å | |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | O25 | sing | 1.36Å | 1.36Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| O25 | C9 | sing | 1.35Å | 1.34Å | |
| C5 | C7 | sing | 1.50Å | 1.52Å | |
| C18 | C7 | sing | 1.54Å | 1.54Å | |
| C18 | O17 | sing | 1.44Å | 1.49Å | |
| C9 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.50Å | 1.54Å | |
| C7 | N15 | sing | 1.47Å | 1.49Å | |
| C8 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| O17 | C16 | sing | 1.35Å | 1.38Å | |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| N15 | C16 | doub | 1.30Å | 1.34Å | |
| F26 | C20 | sing | 1.35Å | 1.35Å | |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | N19 | sing | 1.37Å | 1.34Å | |
| C12 | C14 | sing | 1.48Å | 1.40Å | |
| C20 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | CL2 | sing | 1.74Å | 1.74Å | |
| C21 | H1 | sing | 1.08Å | 1.08Å | |
| C22 | H2 | sing | 1.08Å | 1.08Å | |
| C24 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| C29 | H9 | sing | 1.09Å | 1.10Å | |
| C29 | H10 | sing | 1.09Å | 1.10Å | |
| C29 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| N19 | H15 | sing | 0.97Å | 1.00Å | |
| N19 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C29 | O28 | C1 | 117.4° | 117.0° |
| O28 | C29 | H9 | 109.5° | 109.4° |
| O28 | C29 | H10 | 109.5° | 109.5° |
| O28 | C29 | H11 | 109.5° | 109.4° |
| C3 | C2 | C1 | 119.8° | 119.9° |
| C2 | C3 | C4 | 121.3° | 120.2° |
| C2 | C3 | H7 | 119.3° | 119.8° |
| C3 | C2 | H8 | 120.1° | 120.1° |
| C2 | C1 | O28 | 123.9° | 120.0° |
| C2 | C1 | C6 | 118.3° | 119.9° |
| C1 | C2 | H8 | 120.1° | 120.0° |
| O28 | C1 | C6 | 117.8° | 120.1° |
| C3 | C4 | O25 | 117.5° | 119.3° |
| C3 | C4 | C5 | 119.1° | 119.8° |
| C4 | C3 | H7 | 119.4° | 119.9° |
| C1 | C6 | C5 | 122.5° | 120.2° |
| C1 | C6 | H12 | 118.8° | 119.9° |
| O25 | C4 | C5 | 123.4° | 120.9° |
| C4 | O25 | C9 | 119.6° | 120.5° |
| C4 | C5 | C6 | 119.0° | 119.9° |
| C4 | C5 | C7 | 122.1° | 120.3° |
| C6 | C5 | C7 | 118.8° | 119.8° |
| C5 | C6 | H12 | 118.8° | 119.9° |
| O25 | C9 | C10 | 116.4° | 119.3° |
| O25 | C9 | C8 | 123.7° | 120.9° |
| C5 | C7 | C18 | 111.2° | 110.4° |
| C5 | C7 | C8 | 109.4° | 111.4° |
| C5 | C7 | N15 | 107.9° | 110.9° |
| C7 | C18 | O17 | 106.1° | 101.3° |
| C18 | C7 | C8 | 111.4° | 110.8° |
| C18 | C7 | N15 | 102.5° | 102.6° |
| C7 | C18 | H13 | 110.3° | 111.1° |
| C7 | C18 | H14 | 110.3° | 111.1° |
| C18 | O17 | C16 | 107.1° | 107.8° |
| O17 | C18 | H13 | 110.3° | 111.1° |
| O17 | C18 | H14 | 110.3° | 111.1° |
| C10 | C9 | C8 | 119.9° | 119.9° |
| C9 | C10 | C11 | 120.6° | 120.3° |
| C9 | C10 | H6 | 119.7° | 119.8° |
| C9 | C8 | C7 | 121.7° | 120.3° |
| C9 | C8 | C13 | 118.8° | 120.0° |
| C10 | C11 | C12 | 120.4° | 119.9° |
| C10 | C11 | H5 | 119.8° | 120.0° |
| C11 | C10 | H6 | 119.7° | 119.9° |
| C8 | C7 | N15 | 114.3° | 110.4° |
| C7 | C8 | C13 | 119.5° | 119.8° |
| C7 | N15 | C16 | 110.5° | 108.2° |
| C8 | C13 | C12 | 121.4° | 120.2° |
| C8 | C13 | H4 | 119.3° | 120.0° |
| O17 | C16 | N15 | 113.7° | 113.8° |
| O17 | C16 | N19 | 122.2° | 123.2° |
| C11 | C12 | C13 | 118.9° | 119.8° |
| C11 | C12 | C14 | 122.0° | 120.1° |
| C12 | C11 | H5 | 119.8° | 120.1° |
| N15 | C16 | N19 | 124.1° | 123.0° |
| F26 | C20 | C14 | 121.5° | 120.0° |
| F26 | C20 | C21 | 117.8° | 120.1° |
| C13 | C12 | C14 | 119.1° | 120.1° |
| C12 | C13 | H4 | 119.3° | 119.9° |
| C16 | N19 | H15 | 120.0° | 120.0° |
| C16 | N19 | H16 | 120.0° | 120.0° |
| C12 | C14 | C20 | 121.4° | 120.1° |
| C12 | C14 | C24 | 119.8° | 120.1° |
| C14 | C20 | C21 | 120.6° | 119.8° |
| C20 | C14 | C24 | 118.8° | 119.7° |
| C20 | C21 | C22 | 119.7° | 120.2° |
| C20 | C21 | H1 | 120.2° | 119.9° |
| C14 | C24 | C23 | 120.5° | 119.9° |
| C14 | C24 | H3 | 119.7° | 120.1° |
| C21 | C22 | C23 | 120.3° | 120.2° |
| C22 | C21 | H1 | 120.1° | 120.0° |
| C21 | C22 | H2 | 119.9° | 119.9° |
| C24 | C23 | C22 | 120.1° | 120.2° |
| C24 | C23 | CL2 | 120.4° | 119.9° |
| C23 | C24 | H3 | 119.8° | 120.1° |
| C22 | C23 | CL2 | 119.5° | 119.9° |
| C23 | C22 | H2 | 119.8° | 119.9° |
| H9 | C29 | H10 | 109.5° | 109.5° |
| H9 | C29 | H11 | 109.5° | 109.5° |
| H10 | C29 | H11 | 109.4° | 109.5° |
| H13 | C18 | H14 | 109.5° | 110.9° |
| H15 | N19 | H16 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C29 | O28 | C1 | C2 | 3.0° | 0.0° |
| C29 | O28 | C1 | C6 | 175.9° | 180.0° |
| O28 | C29 | H9 | H10 | 120.0° | 120.0° |
| O28 | C29 | H9 | H11 | 120.0° | 119.9° |
| O28 | C29 | H10 | H11 | 120.0° | 120.0° |
| C3 | C2 | C1 | H8 | 180.0° | 180.0° |
| C3 | C2 | C1 | O28 | 179.5° | 180.0° |
| C2 | C3 | C4 | H7 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.6° | 0.0° |
| C2 | C3 | C4 | O25 | 179.8° | 180.0° |
| C2 | C3 | C4 | C5 | 0.6° | 0.0° |
| C2 | C1 | O28 | C6 | 178.9° | 180.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.0° |
| C1 | C2 | C3 | H7 | 179.7° | 180.0° |
| C2 | C1 | C6 | H12 | 180.0° | 179.9° |
| O28 | C1 | C6 | C5 | 179.0° | 180.0° |
| O28 | C1 | C2 | H8 | 0.5° | 0.0° |
| C1 | O28 | C29 | H9 | 180.0° | 180.0° |
| C1 | O28 | C29 | H10 | 60.0° | 60.0° |
| C1 | O28 | C29 | H11 | 60.0° | 60.1° |
| O28 | C1 | C6 | H12 | 1.0° | 0.1° |
| C3 | C4 | O25 | C5 | 179.6° | 179.9° |
| C3 | C4 | C5 | C6 | 1.1° | 0.1° |
| C3 | C4 | O25 | C9 | 177.8° | 159.6° |
| C3 | C4 | C5 | C7 | 179.9° | 179.7° |
| C4 | C3 | C2 | H8 | 179.7° | 180.0° |
| C1 | C6 | C5 | C4 | 0.9° | 0.1° |
| C1 | C6 | C5 | H12 | 180.0° | 180.0° |
| C1 | C6 | C5 | C7 | 179.6° | 179.7° |
| C6 | C1 | C2 | H8 | 179.4° | 180.0° |
| O25 | C4 | C5 | C6 | 179.3° | 180.0° |
| O25 | C4 | C5 | C7 | 0.6° | 0.4° |
| C4 | O25 | C9 | C10 | 178.4° | 159.6° |
| C4 | O25 | C9 | C8 | 2.9° | 20.7° |
| O25 | C4 | C3 | H7 | 0.2° | 0.0° |
| C4 | C5 | C6 | C7 | 178.7° | 179.6° |
| C5 | C4 | O25 | C9 | 2.6° | 20.3° |
| C4 | C5 | C7 | C18 | 122.3° | 105.4° |
| C4 | C5 | C7 | C8 | 1.1° | 18.2° |
| C4 | C5 | C7 | N15 | 126.0° | 141.6° |
| C5 | C4 | C3 | H7 | 179.4° | 179.9° |
| C4 | C5 | C6 | H12 | 179.1° | 179.9° |
| C6 | C5 | C7 | C18 | 59.0° | 74.2° |
| C6 | C5 | C7 | C8 | 177.6° | 162.2° |
| C6 | C5 | C7 | N15 | 52.7° | 38.8° |
| O25 | C9 | C10 | C8 | 178.7° | 179.6° |
| O25 | C9 | C10 | C11 | 178.9° | 179.9° |
| O25 | C9 | C8 | C7 | 1.1° | 0.4° |
| O25 | C9 | C8 | C13 | 179.2° | 179.8° |
| O25 | C9 | C10 | H6 | 1.2° | 0.0° |
| C5 | C7 | C18 | C8 | 122.3° | 124.0° |
| C5 | C7 | C18 | N15 | 115.1° | 118.2° |
| C5 | C7 | C18 | O17 | 115.8° | 141.2° |
| C5 | C7 | C8 | C9 | 0.8° | 17.8° |
| C5 | C7 | C8 | N15 | 121.1° | 123.7° |
| C5 | C7 | C8 | C13 | 178.9° | 162.0° |
| C5 | C7 | N15 | C16 | 116.2° | 132.5° |
| C7 | C5 | C6 | H12 | 0.4° | 0.3° |
| C5 | C7 | C18 | H13 | 124.8° | 100.8° |
| C5 | C7 | C18 | H14 | 3.7° | 23.2° |
| C7 | C18 | O17 | H13 | 119.5° | 118.0° |
| C7 | C18 | O17 | H14 | 119.4° | 118.0° |
| C18 | C7 | C8 | C9 | 122.5° | 105.5° |
| C18 | C7 | C8 | N15 | 115.5° | 113.0° |
| C18 | C7 | C8 | C13 | 57.8° | 74.7° |
| C7 | C18 | O17 | C16 | 2.3° | 24.3° |
| C18 | C7 | N15 | C16 | 1.3° | 14.7° |
| C7 | C18 | H13 | H14 | 121.5° | 124.0° |
| O17 | C18 | C7 | C8 | 121.9° | 94.9° |
| O17 | C18 | C7 | N15 | 0.7° | 23.0° |
| C18 | O17 | C16 | N15 | 3.3° | 17.0° |
| C18 | O17 | C16 | N19 | 178.1° | 163.0° |
| O17 | C18 | H13 | H14 | 121.6° | 124.1° |
| C9 | C10 | C11 | H6 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 179.7° | 180.0° |
| C10 | C9 | C8 | C13 | 0.6° | 0.2° |
| C9 | C10 | C11 | C12 | 0.6° | 0.0° |
| C9 | C10 | C11 | H5 | 179.4° | 180.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.3° |
| C9 | C8 | C7 | C13 | 179.7° | 179.8° |
| C9 | C8 | C7 | N15 | 122.0° | 141.5° |
| C9 | C8 | C13 | C12 | 0.2° | 0.1° |
| C9 | C8 | C13 | H4 | 179.8° | 179.9° |
| C8 | C9 | C10 | H6 | 179.9° | 179.7° |
| C10 | C11 | C12 | H5 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.9° | 0.3° |
| C10 | C11 | C12 | C14 | 179.9° | 180.0° |
| C8 | C7 | N15 | C16 | 121.9° | 103.5° |
| C7 | C8 | C13 | C12 | 179.9° | 179.7° |
| C7 | C8 | C13 | H4 | 0.1° | 0.3° |
| C8 | C7 | C18 | H13 | 2.5° | 23.2° |
| C8 | C7 | C18 | H14 | 118.6° | 147.1° |
| N15 | C7 | C8 | C13 | 57.7° | 38.3° |
| C7 | N15 | C16 | O17 | 2.9° | 0.5° |
| C7 | N15 | C16 | N19 | 178.4° | 179.5° |
| N15 | C7 | C18 | H13 | 120.1° | 141.0° |
| N15 | C7 | C18 | H14 | 118.8° | 95.0° |
| C8 | C13 | C12 | C11 | 0.5° | 0.4° |
| C8 | C13 | C12 | H4 | 180.0° | 179.9° |
| C8 | C13 | C12 | C14 | 179.5° | 180.0° |
| O17 | C16 | N15 | N19 | 178.6° | 180.0° |
| C16 | O17 | C18 | H13 | 121.7° | 142.3° |
| C16 | O17 | C18 | H14 | 117.2° | 93.7° |
| O17 | C16 | N19 | H15 | 0.0° | 0.0° |
| O17 | C16 | N19 | H16 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 179.0° | 179.7° |
| C11 | C12 | C14 | C20 | 44.6° | 50.3° |
| C11 | C12 | C14 | C24 | 136.8° | 129.9° |
| C11 | C12 | C13 | H4 | 179.4° | 179.7° |
| C12 | C11 | C10 | H6 | 179.3° | 179.9° |
| N15 | C16 | N19 | H15 | 178.5° | 180.0° |
| N15 | C16 | N19 | H16 | 1.5° | 0.0° |
| F26 | C20 | C14 | C12 | 0.9° | 0.0° |
| F26 | C20 | C14 | C21 | 179.8° | 179.7° |
| F26 | C20 | C14 | C24 | 179.5° | 179.7° |
| F26 | C20 | C21 | C22 | 179.1° | 180.0° |
| F26 | C20 | C21 | H1 | 0.9° | 0.0° |
| C13 | C12 | C14 | C20 | 134.4° | 130.0° |
| C13 | C12 | C14 | C24 | 44.3° | 49.7° |
| C13 | C12 | C11 | H5 | 179.1° | 179.7° |
| C16 | N19 | H15 | H16 | 180.0° | 180.0° |
| C12 | C14 | C20 | C24 | 178.7° | 179.8° |
| C12 | C14 | C20 | C21 | 179.0° | 179.7° |
| C12 | C14 | C24 | C23 | 178.5° | 179.7° |
| C12 | C14 | C24 | H3 | 1.5° | 0.0° |
| C14 | C12 | C13 | H4 | 0.5° | 0.0° |
| C14 | C12 | C11 | H5 | 0.1° | 0.1° |
| C14 | C20 | C21 | C22 | 0.7° | 0.3° |
| C20 | C14 | C24 | C23 | 0.2° | 0.5° |
| C14 | C20 | C21 | H1 | 179.3° | 179.7° |
| C20 | C14 | C24 | H3 | 179.8° | 179.7° |
| C21 | C20 | C14 | C24 | 0.3° | 0.5° |
| C20 | C21 | C22 | H1 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.6° | 0.0° |
| C20 | C21 | C22 | H2 | 179.4° | 179.9° |
| C14 | C24 | C23 | H3 | 180.0° | 179.7° |
| C14 | C24 | C23 | C22 | 0.3° | 0.3° |
| C14 | C24 | C23 | CL2 | 179.3° | 179.8° |
| C21 | C22 | C23 | C24 | 0.0° | 0.0° |
| C21 | C22 | C23 | H2 | 180.0° | 179.9° |
| C21 | C22 | C23 | CL2 | 179.7° | 180.0° |
| C24 | C23 | C22 | CL2 | 179.6° | 180.0° |
| C24 | C23 | C22 | H2 | 180.0° | 180.0° |
| C23 | C22 | C21 | H1 | 179.4° | 180.0° |
| C22 | C23 | C24 | H3 | 179.7° | 180.0° |
| CL2 | C23 | C22 | H2 | 0.3° | 0.0° |
| CL2 | C23 | C24 | H3 | 0.7° | 0.0° |
| H1 | C21 | C22 | H2 | 0.6° | 0.1° |
| H5 | C11 | C10 | H6 | 0.6° | 0.1° |
| H7 | C3 | C2 | H8 | 0.3° | 0.1° |
| H9 | C29 | H10 | H11 | 120.0° | 120.1° |
